ABINIT Discussion Forums

Hi, I try to calculate Tc of Be2Li as in the article http://link.aps.org/doi/10.1103/PhysRevB.78.172501 for 20x20x20 k-mesh and 2x2x2, 4x4x4, 5x5x5 qpt subgrid. I can get the nearly same phonon band structure but the calculated Tc is very low(0.315 K, lambda=0.53 for 5x5x5 and mustar=0.1 and decreas...

hi i am trying to optimize LiH_6 but couldn't be able to get rid of symmetry operation failing error. here is my input. ##### space group (#166) ### ndtset 2 jdtset 1 2 # There are 2 datasets in this calculation prtden 1 prtwf 1 nstep 100 # Set 1 : Internal coordinate optimization ionmov1 2 # Use BF...

thank you for reply,

that is what i did yesterday but i though that could be an output gives for enthalpy. but i calculated greping volumes and pressures and Total energies from the outputs with the general enthalpy formula above.

bahadir

I need to calculate enthalpy for a system under various pressure between 0 to 600Gpa. I can optimize the systems under different pressures, but how can i calculate/get enthalpy of each system to plot enthalpy-pressure relation.

is it available at somewhere in output file of the optimizatim?

thanks

does anyone have problem with the AbinitBandStructureMaker.py that comes with the latest version of Abinit 6.8.1? It calculates the wrong number of valence electrons for my system and i just fixed it by changing the line #781 as follows
nion.append(float(ctrl.filedata[i+3].split()[1]))